GENERAL INFO

Title: 000266281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -834.824996795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3771 -96.8637 -124.0532 -15.6705 -0.0099 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -834.824994563 Eh
Zero-point correction 0.245671 Eh
Thermal correction to Energy 0.260557 Eh
Thermal correction to Enthalpy 0.261501 Eh
Thermal correction to Gibbs Free Energy 0.202090 Eh
Sum of electronic and zero-point Energies -834.579324 Eh
Sum of electronic and thermal Energies -834.564438 Eh
Sum of electronic and thermal Enthalpies -834.563494 Eh
Sum of electronic and thermal Free Energies -834.622905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0710 -97.1697 -124.0534 -15.6628 0.0006 0.0004

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